methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

C16H23N5O3 — CID 171389395

IUPACmethyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(C(C)C)nc3c2CCNC3=O)CC1
InChIInChI=1S/C16H23N5O3/c1-10(2)13-18-12-11(4-5-17-15(12)22)14(19-13)20-6-8-21(9-7-20)16(23)24-3/h10H,4-9H2,1-3H3,(H,17,22)
InChIKeyDZZHSCUFBYCPPU-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.77
Rot. Bonds2

About methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate

methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (PubChem CID 171389395) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
PubChem CID171389395
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Namemethyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc(C(C)C)nc3c2CCNC3=O)CC1
InChIInChI=1S/C16H23N5O3/c1-10(2)13-18-12-11(4-5-17-15(12)22)14(19-13)20-6-8-21(9-7-20)16(23)24-3/h10H,4-9H2,1-3H3,(H,17,22)
InChIKeyDZZHSCUFBYCPPU-UHFFFAOYSA-N
XLogP0.77
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate with MolForge

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Related Compounds

2-propan-2-yl-4-(4-pyridin-4-yloxypiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171385987
4-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389765
4-[(3aR,7aS)-5-methyl-4-oxo-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388764
2-propan-2-yl-4-(2-pyridin-3-ylmorpholin-4-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171914504
4-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]amino]-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171911903
2-propan-2-yl-4-(pyridin-4-ylmethylamino)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171387910
4-(2,3-dihydro-1H-inden-2-ylamino)-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171914298
2-(2-methylpropyl)-4-(4-pyrazin-2-ylpiperazin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171913346
2-propan-2-yl-4-[2-(1-propan-2-ylpiperidin-2-yl)ethylamino]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171389200
2-(2-methylpropyl)-4-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171386082
2-chloro-4-(3-hydroxy-3-methylpiperidin-1-yl)-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 175924243
4-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-8-one
CID 171388187

Frequently Asked Questions

What is the IUPAC name of methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate (CID 171389395) is methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is COC(=O)N1CCN(c2nc(C(C)C)nc3c2CCNC3=O)CC1.
What is the InChIKey of methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
The InChIKey is DZZHSCUFBYCPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-10(2)13-18-12-11(4-5-17-15(12)22)14(19-13)20-6-8-21(9-7-20)16(23)24-3/h10H,4-9H2,1-3H3,(H,17,22).
What are the key properties of methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate?
methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate has a molecular weight of 333.39 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(8-oxo-2-propan-2-yl-6,7-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171389395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).